Basic information
- CAS
143452-01-1- Standard SMILES
CC1CC2C(C[C@H](O)C3C([C@]4(C)C[C@H](O)[C@@H](C(C)(C)O)O4)CC[C@]23C)[C@@]2(C)CCC([C@]3(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(C)(C)C12- InChIKey
KFIUIESFCPQQCY-MYRKTTAQSA-N- Molecular formula
- C48H82O18
- Average molar mass
- 947.2 g/mol
- Monoisotopic mass
- 946.55011576
Overview
PKPZGKIGQKTIPZ-NZYAALCUSA-N has been reported in Neoalsomitra integrifoliola and Neoalsomitra clavigera with data available.
Names & identifiers
- Preferred name
- Neoalsoside A
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(10R,12S,14R)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,6,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-6-(hydroxymethyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- English name
- neoalsoside A
- Molecular formula
- C48H82O18
- Molecular weight
- 947.17
Names & synonyms
Neoalsoside A143452-01-112,23,25-Trihydroxy-20,24-epoxydammarane-3-O-rhamnosyl-1-2-rhamnosyl-1-3-glucosideRefChem:16508612 beta, 23 beta, 25-trihydroxy-(20S)(24S)-epoxy-dammarane 3-O-alpha-L-rhamnosyl(1----2)-alpha-rhamnosyl(1----3)-beta-D-glucosidebeta-D-Glucopyranoside, (3 beta,12beta,23S,24S)-20,24-epoxy-12,23,25-trihydroxydammaran-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(10R,12S,14R)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,6,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-6-12 beta, 23 beta, 25-trihydroxy-(20S)(24S)-epoxy-dammarane 3-O-alpha-L-rhamnosyl(1----2)-alpha -rhamnosyl(1---- 3)-beta-D-glucosidebeta-D-Glucopyranoside, (3beta,12beta,23S,24S)-20,24-epoxy-12,23,25-trihydroxydammaran-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-beta-D-Glucopyranoside, (3beta,12beta,23S,24S)-20,24-epoxy-12,23,25-trihydroxydarmmaran-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 298 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 8
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,740
Physicochemical properties
- Boiling point
- 1002 · 1002.0±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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